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Information card for entry 2234169
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| Coordinates | 2234169.cif |
|---|---|
| Structure factors | 2234169.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(Ferrocen-1-ylmethyl)-3-methylimidazol-3-ium hexafluoridophosphate |
|---|---|
| Formula | C15 H17 F6 Fe N2 P |
| Calculated formula | C15 H17 F6 Fe N2 P |
| SMILES | [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82C[n+]1cn(cc1)C.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | 1-(Ferrocen-1-ylmethyl)-3-methylimidazol-3-ium hexafluoridophosphate |
| Authors of publication | Nyamori, Vincent O.; Zulu, Siphesihle M.; Omondi, Bernard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | m353 |
| a | 12.4226 ± 0.0002 Å |
| b | 13.4414 ± 0.0002 Å |
| c | 19.2137 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3208.25 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0263 |
| Residual factor for significantly intense reflections | 0.024 |
| Weighted residual factors for significantly intense reflections | 0.0621 |
| Weighted residual factors for all reflections included in the refinement | 0.0644 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181263 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/41. |
2234169.cif 2234169.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234169.cif 2234169.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234169.cif 2234169.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234169.cif 2234169.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234169.cif 2234169.hkl |
| 55432 | 2012-05-05 | cif/ Adding structures of 2234169 via cif-deposit CGI script. |
2234169.cif |
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Users of the data should acknowledge the original authors of the
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